4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione

C13H17N3O3 — CID 79603571

IUPAC4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione
SMILESCC(N)c1ccc(N2CC(=O)NC(=O)C2C)cc1O
InChIInChI=1S/C13H17N3O3/c1-7(14)10-4-3-9(5-11(10)17)16-6-12(18)15-13(19)8(16)2/h3-5,7-8,17H,6,14H2,1-2H3,(H,15,18,19)
InChIKeyGGSBSDKNIJUZSO-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.26
Rot. Bonds2

About 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione

4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione (PubChem CID 79603571) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione
PubChem CID79603571
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione
SMILESCC(N)c1ccc(N2CC(=O)NC(=O)C2C)cc1O
InChIInChI=1S/C13H17N3O3/c1-7(14)10-4-3-9(5-11(10)17)16-6-12(18)15-13(19)8(16)2/h3-5,7-8,17H,6,14H2,1-2H3,(H,15,18,19)
InChIKeyGGSBSDKNIJUZSO-UHFFFAOYSA-N
XLogP0.26
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione (CID 79603571) is 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione is CC(N)c1ccc(N2CC(=O)NC(=O)C2C)cc1O.
What is the InChIKey of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione?
The InChIKey is GGSBSDKNIJUZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-7(14)10-4-3-9(5-11(10)17)16-6-12(18)15-13(19)8(16)2/h3-5,7-8,17H,6,14H2,1-2H3,(H,15,18,19).
What are the key properties of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione?
4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione has a molecular weight of 263.30 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 79603571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).